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Pimpinellin
CAS: 131-12-4 | C13H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-12-4
Molecular Formula:
C13H10O5
Molecular Mass:
246.22 g/mol
Names and Synonyms:
Pimpinellin
2H-Furo[2,3-h]-1-benzopyran-2-one, 5,6-dimethoxy-
Pimpinellin
5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one
Pimpinelline
Pimpinecilin
6,7-Dimethoxyangelicin
Pimpinelin
Identifiers:
SMILES:
COc1c(OC)c2occc2c2oc(=O)ccc12
InChI:
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
Key Properties
Melting Point
119 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.22 g/mol | CAS Common Chemistry |
| 246.21799999999996 g/mol | RDKit | |
| 246.05282342 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C3C=COC3=C(OC)C(OC)=C2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQPRWZCEKZLBHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Pimpinellin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.81 Ų | RDKit |
| LogP | 2.556400000000001 | RDKit |
| Molar Refractivity | 65.36000000000003 | RDKit |
